GENERAL INFO

Title: 000113419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.576667812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6414 0.5111 0.5209 1.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4369 -92.5694 -89.3308 2.4707 1.1677 2.1207

JOB |

Energies

Energy Value Units
SCF Done: -586.576655834 Eh
Zero-point correction 0.383459 Eh
Thermal correction to Energy 0.402418 Eh
Thermal correction to Enthalpy 0.403362 Eh
Thermal correction to Gibbs Free Energy 0.338603 Eh
Sum of electronic and zero-point Energies -586.193196 Eh
Sum of electronic and thermal Energies -586.174238 Eh
Sum of electronic and thermal Enthalpies -586.173294 Eh
Sum of electronic and thermal Free Energies -586.238052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6304 -0.5432 0.5233 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3416 -92.6718 -89.3279 2.6567 -1.2119 -2.0981

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